A convenent, pythnonic way of interacting with data from the [IZA Database of Zeolite Structures](http://www.iza-structure.org/databases/).
Simplest way to install zefram
is with pip
:
pip install zefram
The package exposes a simple API to access the database. framework
method
acceps either three letter framework codes such as AFI or MFI or a list of
such strings returning a Framework
object (or list of objects). The example
below shows also the accessible attributes of the Framework
object
>>> from zefram import framework
>>> afi = framework('AFI')
>>> sorted(list(afi.__dict__.keys()))
['_sa_instance_state',
'_spacegroup_id',
'a',
'accessible_area',
'accessible_area_m2pg',
'accessible_volume',
'accessible_volume_pct',
'alpha',
'atoms',
'b',
'beta',
'c',
'cages',
'channel_dim',
'channels',
'cif',
'code',
'connections',
'framework_density',
'gamma',
'id',
'isdisordered',
'isinterrupted',
'junctions',
'lcd',
'maxdsd_a',
'maxdsd_b',
'maxdsd_c',
'maxdsi',
'name',
'occupiable_area',
'occupiable_area_m2pg',
'occupiable_volume',
'occupiable_volume_pct',
'pld',
'portals',
'rdls',
'sbu',
'specific_accessible_area',
'specific_occupiable_area',
'td10',
'topological_density',
'tpw_abs',
'tpw_pct',
'url_iza',
'url_zeomics']
Attribute | Type | Comment | Data Source |
---|---|---|---|
a | float | a unit cell length in Angstroms | [1] |
b | float | b unit cell length in Angstroms | [1] |
c | float | c unit cell legth in Angstroms | [1] |
alpha | float | alpha unit cell angle in degrees | [1] |
beta | float | c unit cell angle in degrees | [1] |
gamma | float | c unit cell angle in degrees | [1] |
code | str | three letter framework code | [1] |
name | str | name of the framework in english | [1] |
atoms | int | number of atoms in the unit cell | [2] |
portals | int | number of portals in the unit cell | [2] |
cages | int | number of cages in the unit cell | [2] |
channels | int | number of channels in the unit cell | [2] |
junctions | int | number of junctions in the unit cell | [2] |
connections | int | number of connections in the unit cell | [2] |
tpv_abs | float | total pore volume in cm^3/g | [2] |
tpv_rel | float | relative total pore volume in % | [2] |
lcd | float | largest cavity diameter in Angstrom | [2] |
pld | float | pore limiting diameter in Angstrom | [2] |
accessible_area | float | accessible area in Angstrom^2 | [1] |
accessible_area_m2pg | float | accessible area in m^2/g | [1] |
accessible_volume | float | accessible volume in Angstrom^3 | [1] |
accessible_volume_pct | float | accessible volume in % | [1] |
channel_dim | int | channel dimensionality | [1] |
cif | str | cif file contents | [1] |
framework_density | float | number of T-atoms per 1000 Angstrom^3 | [1] |
isinterrrupted | bool | interrrupted framework | [1] |
isdisordered | bool | disordered framework | [1] |
maxdsd_a | float | maximum diameter of a sphere that can diffuse along a | [1] |
maxdsd_b | float | maximum diameter of a sphere that can diffuse along b | [1] |
maxdsd_c | float | maximum diameter of a sphere that can diffuse along c | [1] |
maxdsi | float | maximum diameter of a sphere that can be included | [1] |
occupiable_area | float | occupiable area in Angstrom^2 | [1] |
occupiable_area_m2pg | float | occupiable area in m^2/g | [1] |
occupiable_volume | float | occupiable volume in Angstrom^3 | [1] |
occupiable_volume_pct | float | occupiable volume in % | [1] |
specific_accessible_area | float | accessible area per unit volume in m^2/cm^3 | [1] |
specific_occupiable_area | float | occupiable area per unit volume in m^2/cm^3 | [1] |
td10 | float | approximate topological density | [1] |
topological_density | float | topological density | [1] |
url_iza | str | link to the source [1] for this framework | |
url_zeomics | str | link to the source [2] for this framework |
[1] | (1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30) IZA database of zeolite structures |
[2] | (1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11) ZEOMICS database |
The MIT License (MIT)
Copyright (c) 2015 Lukasz Mentel
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